N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride

C15H27Cl2N5O3S — CID 154898051

IUPACN-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride
SMILESCS(=O)(=O)NCCC(=O)N[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1C1CC1.Cl.Cl
InChIInChI=1S/C15H25N5O3S.2ClH/c1-24(22,23)18-5-4-15(21)19-13-9-20(8-12(13)11-2-3-11)10-14-16-6-7-17-14;;/h6-7,11-13,18H,2-5,8-10H2,1H3,(H,16,17)(H,19,21);2*1H/t12-,13+;;/m1../s1
InChIKeyXAGXLUVUOKSVNK-VAALMUBNSA-N
MW428.39 g/mol
LogP0.52
Rot. Bonds8

About N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride

N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride (PubChem CID 154898051) has the molecular formula C15H27Cl2N5O3S and a molecular weight of 428.39 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride
PubChem CID154898051
Molecular FormulaC15H27Cl2N5O3S
Molecular Weight428.39 g/mol
Exact Mass427.12
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride
SMILESCS(=O)(=O)NCCC(=O)N[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1C1CC1.Cl.Cl
InChIInChI=1S/C15H25N5O3S.2ClH/c1-24(22,23)18-5-4-15(21)19-13-9-20(8-12(13)11-2-3-11)10-14-16-6-7-17-14;;/h6-7,11-13,18H,2-5,8-10H2,1H3,(H,16,17)(H,19,21);2*1H/t12-,13+;;/m1../s1
InChIKeyXAGXLUVUOKSVNK-VAALMUBNSA-N
XLogP0.52
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 86283433
N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
CID 133130563
N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide;hydrochloride
CID 154899379
N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide
CID 110126858
N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]furan-3-carboxamide
CID 72940330
[1-(1H-imidazol-2-ylmethyl)azetidin-3-yl]methanol
CID 130604179
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 110126527
2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 154898440
5-cyclopropyl-N-[(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 130395389
N-[(3R,4S)-4-cyclopropyl-1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]propane-1-sulfonamide
CID 72926770
N-[(3S,4R)-4-cyclopropyl-1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]propane-1-sulfonamide
CID 133113180

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride (CID 154898051) is N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride is CS(=O)(=O)NCCC(=O)N[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1C1CC1.Cl.Cl.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride?
The InChIKey is XAGXLUVUOKSVNK-VAALMUBNSA-N. The full InChI is InChI=1S/C15H25N5O3S.2ClH/c1-24(22,23)18-5-4-15(21)19-13-9-20(8-12(13)11-2-3-11)10-14-16-6-7-17-14;;/h6-7,11-13,18H,2-5,8-10H2,1H3,(H,16,17)(H,19,21);2*1H/t12-,13+;;/m1../s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride?
N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride has a molecular weight of 428.39 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-(methanesulfonamido)propanamide;dihydrochloride is sourced from PubChem (CID 154898051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).